GENERAL INFO

Title: /pF_Bpin/PhI Cu_Phen_pFPhPh_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43051
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H17CuFIN2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1343.13130622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9385 -8.3134 1.7142 16.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1637 -175.4223 -189.0761 -16.4048 8.6087 28.0158

JOB |

Energies

Energy Value Units
SCF Done: -1343.13130622 Eh
Zero-point correction 0.348405 Eh
Thermal correction to Energy 0.373526 Eh
Thermal correction to Enthalpy 0.374470 Eh
Thermal correction to Gibbs Free Energy 0.288771 Eh
Sum of electronic and zero-point Energies -1342.782902 Eh
Sum of electronic and thermal Energies -1342.757780 Eh
Sum of electronic and thermal Enthalpies -1342.756836 Eh
Sum of electronic and thermal Free Energies -1342.842535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9385 -8.3134 1.7142 16.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1637 -175.4224 -189.0761 -16.4047 8.6087 28.0158

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